4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride

C21H21Cl3FN3O — CID 146405230

IUPAC4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride
SMILESCc1onc(-c2cccc(F)c2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C21H20Cl2FN3O.ClH/c1-14-18(21(25-28-14)15-3-2-4-16(24)11-15)13-26-7-9-27(10-8-26)17-5-6-19(22)20(23)12-17;/h2-6,11-12H,7-10,13H2,1H3;1H
InChIKeyORXMZALNSMTOPE-UHFFFAOYSA-N
MW456.78 g/mol
LogP5.84
Rot. Bonds4

About 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride

4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride (PubChem CID 146405230) has the molecular formula C21H21Cl3FN3O and a molecular weight of 456.78 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride
PubChem CID146405230
Molecular FormulaC21H21Cl3FN3O
Molecular Weight456.78 g/mol
Exact Mass455.07
IUPAC Name4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride
SMILESCc1onc(-c2cccc(F)c2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C21H20Cl2FN3O.ClH/c1-14-18(21(25-28-14)15-3-2-4-16(24)11-15)13-26-7-9-27(10-8-26)17-5-6-19(22)20(23)12-17;/h2-6,11-12H,7-10,13H2,1H3;1H
InChIKeyORXMZALNSMTOPE-UHFFFAOYSA-N
XLogP5.84
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride (CID 146405230) is 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride is Cc1onc(-c2cccc(F)c2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride?
The InChIKey is ORXMZALNSMTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O.ClH/c1-14-18(21(25-28-14)15-3-2-4-16(24)11-15)13-26-7-9-27(10-8-26)17-5-6-19(22)20(23)12-17;/h2-6,11-12H,7-10,13H2,1H3;1H.
What are the key properties of 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride?
4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride has a molecular weight of 456.78 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 146405230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).